BioLiP

PDB

BioLiP

PDB CCD ID:

R76

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N4 O3

InChI:

InChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)/t18-/m1/s1

InChIKey:

JTYFNCRZNYLUFK-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1=O
OpenEye OEToolkits 2.0.7	CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01	CNC(=O)CN1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1=O

Name:

(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).